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Author | Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D. | ||||
Title | Ab initio computation of the mean inner Coulomb potential of technological important semiconductors | Type | A1 Journal article | ||
Year | 2005 | Publication | Abbreviated Journal | ||
Volume ![]() |
1007 | Issue | Pages | 233-236 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Berlin | Editor | ||
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0930-8989 | ISBN | Additional Links | UA library record; WoS full record; | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:72915 | Serial | 32 | ||
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Author | Soldatov, A.; Yalovega, G.; Smolentsev, G.; Kravtsova, A.; Lamoen, D.; Balasubramanian, C.; Marcelli, A.; Cinque, G.; Bellucci, S. | ||||
Title | ALN nanoparticles XANES analysis: local atomic and electronic structure | Type | A1 Journal article | ||
Year | 2007 | Publication | Nuclear Instruments & Methods In Physics Research Section A-Accelerators Spectrometers Detectors And Associated Equipment | Abbreviated Journal | Nucl Instrum Meth A |
Volume ![]() |
575 | Issue | 1/2 | Pages | 85-87 |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Corporate Author | Thesis | ||||
Publisher | Elsevier | Place of Publication | Amsterdam | Editor | |
Language | Wos | 000247146600021 | Publication Date | 2007-01-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0168-9002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.362 | Times cited | 3 | Open Access | |
Notes | Approved | Most recent IF: 1.362; 2007 IF: 1.114 | |||
Call Number | UA @ lucian @ c:irua:64755 | Serial | 89 | ||
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Author | Caglak, E.; Govers, K.; Lamoen, D.; Labeau, P.-E.; Verwerft, M. | ||||
Title | Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Nuclear Materials | Abbreviated Journal | J Nucl Mater |
Volume ![]() |
541 | Issue | Pages | 152403 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The physical properties of uranium dioxide vary greatly with stoichiometry. Oxidation towards hyperstoichiometric UO2 – UO2+x – might be encountered at various stages of the nuclear fuel cycle if oxidative conditions are met; the impact of stoichiometry changes upon physical properties should therefore be properly assessed to ensure safe and reliable operations. These physical properties are intimately linked to the arrangement of atomic defects in the crystalline structure. The evolution of the defect concentration with environmental parameters – oxygen partial pressure and temperature – were evaluated by means of a point defect model where the reaction energies are derived from atomic-scale simulations. To this end, various configurations and net charge states of oxygen interstitial clusters in UO2 have been calculated. Various methodologies have been tested to determine the optimum cluster configurations and a rigid lattice approach turned out to be the most useful strategy to optimize defect configuration structures. Ultimately, results from the point defect model were discussed and compared to experimental measurements of stoichiometry dependence on oxygen partial pressure and temperature. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000575165800006 | Publication Date | 2020-08-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0022-3115 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.1 | Times cited | Open Access | OpenAccess | |
Notes | This work is dedicated to the memory of Prof. Alain Dubus, ULB, Bruxelles, Belgium. Financial support from the SCK CEN is gratefully acknowledged. | Approved | Most recent IF: 3.1; 2020 IF: 2.048 | ||
Call Number | EMAT @ emat @c:irua:172464 | Serial | 6402 | ||
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Author | Saniz, R.; Vercauteren, S.; Lamoen, D.; Partoens, B.; Barbiellini, B. | ||||
Title | Accurate description of the van der Waals interaction of an electron-positron pair with the surface of a topological insulator | Type | P1 Proceeding | ||
Year | 2014 | Publication | Journal of physics : conference series | Abbreviated Journal | |
Volume ![]() |
505 | Issue | Pages | 012002 | |
Keywords | P1 Proceeding; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Positrons can be trapped in localized states at the surface of a material, and thus quite selectively interact with core or valence surface electrons. Hence, advanced surface positron spectroscopy techniques can present the ideal tools to study a topological insulator, where surface states play a fundamental role. We analyze the problem of a positron at a TI surface, assuming that it is a weakly physisorbed positronium (Ps) atom. To determine if the surface of interest in a material can sustain such a physisorption, an accurate description of the underlying van der Waals (vdW) interaction is essential. We have developed a first-principles parameterfree method, based on the density functional theory, to extract key parameters determining the vdW interaction potential between a Ps atom and the surface of a given material. The method has been successfully applied to quartz and preliminary results on Bi2Te2Se indicate the existence of a positron surface state. We discuss the robustness of our predictions versus the most relevant approximations involved in our approach. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Bristol | Editor | ||
Language | Wos | 000338216500002 | Publication Date | 2014-04-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1742-6588;1742-6596; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 2 | Open Access | ||
Notes | ; We thank A. Weiss for very useful conversations. We acknowledge financial support from FWO-Vlaanderen (projectG.0150.13). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), adivision of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). B. B. is supported by DOE grants Nos. DE-FG02-07ER46352 and DE-AC02-05CH11231 for theory support at ALS, Berkeley, and a NERSC computer time allocation. ; | Approved | Most recent IF: NA | ||
Call Number | UA @ lucian @ c:irua:118264 | Serial | 46 | ||
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Author | Tirry, W.; Schryvers, D.; Jorissen, K.; Lamoen, D. | ||||
Title | Quantitative determination of the crystal structure of Ni4Ti3 precipitates | Type | A1 Journal article | ||
Year | 2006 | Publication | Materials science and engineering: part A: structural materials: properties, microstructure and processing | Abbreviated Journal | Mat Sci Eng A-Struct |
Volume ![]() |
438 | Issue | Pages | 517-520 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lausanne | Editor | ||
Language | Wos | 000242900900112 | Publication Date | 2006-07-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0921-5093; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.094 | Times cited | 7 | Open Access | |
Notes | Mrtn-Ct-2004-505226 | Approved | Most recent IF: 3.094; 2006 IF: 1.490 | ||
Call Number | UA @ lucian @ c:irua:61577 | Serial | 2752 | ||
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Author | Lamoen, D.; March, N.H. | ||||
Title | Orientational disorder in some molecular solids in relation to the boson peak in glasses | Type | A1 Journal article | ||
Year | 2009 | Publication | Physics letters : A | Abbreviated Journal | Phys Lett A |
Volume ![]() |
373 | Issue | 7 | Pages | 799-800 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Orientational disorder in some molecular solids is discussed in relation to the emphasis placed on transverse vibrational modes in glasses as the origin of the observed boson peak in two very recent contributions in Nature Materials. In particular, facts are here presented for (i) CH4, (ii) C60 and (iii) ethanol in their solid phases for (a) specific heat and (b) neutron scattering. The results for ethanol in particular do not fit in with the interpretation of the boson peak in terms of transverse acoustic phonons in disordered systems. Glasses will therefore have to be separated into at least two classes where the physical interpretation of the boson peak is concerned. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000263515500020 | Publication Date | 2009-01-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0375-9601; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.772 | Times cited | 3 | Open Access | |
Notes | Bof | Approved | Most recent IF: 1.772; 2009 IF: 2.009 | ||
Call Number | UA @ lucian @ c:irua:72917 | Serial | 2516 | ||
Permanent link to this record | |||||
Author | Lamoen, D.; Parrinello, M. | ||||
Title | Geometry and electronic structure of porphyrines and porphyrazines | Type | A1 Journal article | ||
Year | 1996 | Publication | Chemical Physics Letters | Abbreviated Journal | Chem Phys Lett |
Volume ![]() |
248 | Issue | Pages | 309 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | A1996TR41900002 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.897 | Times cited | 46 | Open Access | |
Notes | Approved | CHEMISTRY, PHYSICAL 88/144 Q3 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 19/35 Q3 # | |||
Call Number | UA @ lucian @ c:irua:15821 | Serial | 1329 | ||
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Author | Govaerts, K.; Partoens, B.; Lamoen, D. | ||||
Title | Extended homologous series of Sn–O layered systems: A first-principles study | Type | A1 Journal article | ||
Year | 2016 | Publication | Solid state communications | Abbreviated Journal | Solid State Commun |
Volume ![]() |
243 | Issue | 243 | Pages | 36-43 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000381544200007 | Publication Date | 2016-06-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0038-1098 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.554 | Times cited | 10 | Open Access | |
Notes | We gratefully acknowledge financial support from a GOA fund of the University of Antwerp. K.G. thanks the University of Antwerp for a PhD fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government – department EWI. | Approved | Most recent IF: 1.554 | ||
Call Number | c:irua:134037 | Serial | 4085 | ||
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Author | Turner, S.; Shenderova, O.; da Pieve, F.; Lu, Y.-G.; Yücelen, E.; Verbeeck, J.; Lamoen, D.; Van Tendeloo, G. | ||||
Title | Aberration-corrected microscopy and spectroscopy analysis of pristine, nitrogen containing detonation nanodiamond | Type | A1 Journal article | ||
Year | 2013 | Publication | Physica status solidi : A : applications and materials science | Abbreviated Journal | Phys Status Solidi A |
Volume ![]() |
210 | Issue | 10 | Pages | 1976-1984 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Aberration-corrected transmission electron microscopy, electron energy-loss spectroscopy, and density functional theory (DFT) calculations are used to solve several key questions about the surface structure, the particle morphology, and the distribution and nature of nitrogen impurities in detonation nanodiamond (DND) cleaned by a recently developed ozone treatment. All microscopy and spectroscopy measurements are performed at a lowered acceleration voltage (80/120kV), allowing prolonged and detailed experiments to be carried out while minimizing the risk of knock-on damage or surface graphitization of the nanodiamond. High-resolution TEM (HRTEM) demonstrates the stability of even the smallest nanodiamonds under electron illumination at low voltage and is used to image the surface structure of pristine DND. High resolution electron energy-loss spectroscopy (EELS) measurements on the fine structure of the carbon K-edge of nanodiamond demonstrate that the typical * pre-peak in fact consists of three sub-peaks that arise from the presence of, amongst others, minimal fullerene-like reconstructions at the nanoparticle surfaces and deviations from perfect sp(3) coordination at defects in the nanodiamonds. Spatially resolved EELS experiments evidence the presence of nitrogen within the core of DND particles. The nitrogen is present throughout the whole diamond core, and can be enriched at defect regions. By comparing the fine structure of the experimental nitrogen K-edge with calculated energy-loss near-edge structure (ELNES) spectra from DFT, the embedded nitrogen is most likely related to small amounts of single substitutional and/or A-center nitrogen, combined with larger nitrogen clusters. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000329299700025 | Publication Date | 2013-10-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1862-6300; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.775 | Times cited | 37 | Open Access | |
Notes | 262348 ESMI; 246791 COUNTATOMS; FWO; Hercules; GOA XANES meets ELNES | Approved | Most recent IF: 1.775; 2013 IF: 1.525 | ||
Call Number | UA @ lucian @ c:irua:110821UA @ admin @ c:irua:110821 | Serial | 41 | ||
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Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
Title | Ab initio based atomic scattering amplitudes and {002} electron structure factors of InxGa1-xAs/GaAs quantum wells | Type | A1 Journal article | ||
Year | 2010 | Publication | Journal of physics : conference series | Abbreviated Journal | |
Volume ![]() |
209 | Issue | 1 | Pages | 012040,1-012040,6 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The atomic scattering amplitudes of the various atoms of the systems Ga1−xInxAs, GaAs1−xNx and InAs1−xNx are calculated using the density functional theory (DFT) approach. The scattering amplitudes of N, Ga, As and In in the model systems are compared with the frequently used Doyle and Turner values. Deviation from the latter values is found for small scattering vectors (s<0.3Å−1) and for these scattering vectors dependence on the orientation of the scattering vector and the chemical environment is reported. We suggest a parametrization of these modified scattering amplitudes (MASAs) for small scattering vectors (s<1.0Å−1). The MASAs are exploited within zero pressure classical Metropolis Monte Carlo (MC), finite temperature calculations to investigate the effect of quantum well size on the electron {002} structure factor (SF) of Ga1−xInxAs quantum wells. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Bristol | Editor | ||
Language | Wos | 000283739100040 | Publication Date | 2010-02-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1742-6596; | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:85760 | Serial | 28 | ||
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Author | Müller, K.; Schowalter, M.; Rosenauer, A.; Jansen, J.; Tsuda, K.; Titantah, J.T.; Lamoen, D. | ||||
Title | Refinement of chemically sensitive structure factors using parallel and convergent beam electron nanodiffraction | Type | A1 Journal article | ||
Year | 2010 | Publication | Journal of physics : conference series | Abbreviated Journal | |
Volume ![]() |
209 | Issue | 1 | Pages | 012025-012025,4 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We introduce a new method to measure structure factors from parallel beam electron diffraction (PBED) patterns. Bloch wave refinement routines were developed which can minimise the difference between simulated and experimental Bragg intensities via variation of structure factors, Debye parameters, specimen thickness and -orientation. Due to plane wave illumination, the PBED refinement is highly efficient not only in computational respect, but also concerning the experimental effort since energy filtering is shown to have no significant effect on the refinement results. The PBED method was applied to simulated GaAs diffraction patterns to derive systematic errors and rules for the identification of plausible refinement results. The evaluation of experimental GaAs PBED patterns yields a 200 X-ray structure factor of -6.33±0.14. Additionally, we obtained -6.35±0.13 from two-dimensional convergent beam electron diffraction refinements. Both results confirm density functional theory calculations published by Rosenauer et al. and indicate the inaccuracy of isolated atom scattering data, which is crucial e.g. for the composition evaluation by lattice fringe analysis. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Bristol | Editor | ||
Language | Wos | Publication Date | 2010-02-27 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1742-6596; | ISBN | Additional Links | UA library record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:85761 | Serial | 2855 | ||
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Author | Titantah, J.T.; Lamoen, D. | ||||
Title | First-principles characterization of amorphous carbon nitride systems: structural and electronic properties | Type | A1 Journal article | ||
Year | 2006 | Publication | Physica status solidi: A: applied research | Abbreviated Journal | Phys Status Solidi A |
Volume ![]() |
203 | Issue | 12 | Pages | 3191-3197 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Berlin | Editor | ||
Language | Wos | 000240967400032 | Publication Date | 2006-09-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1862-6300;1862-6319; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.775 | Times cited | 3 | Open Access | |
Notes | Approved | Most recent IF: 1.775; 2006 IF: NA | |||
Call Number | UA @ lucian @ c:irua:61003 | Serial | 1205 | ||
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Author | Titantah, J.T.; Lamoen, D. | ||||
Title | A technique for the sp2/sp3 characterization of carbon materials | Type | A1 Journal article | ||
Year | 2004 | Publication | Physica status solidi: A: applied research | Abbreviated Journal | Phys Status Solidi A |
Volume ![]() |
201 | Issue | Pages | 2492 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Berlin | Editor | ||
Language | Wos | 000224152700019 | Publication Date | 2004-09-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0031-8965;1521-396X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 2 | Open Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:49656 | Serial | 3472 | ||
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Author | Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | Accurate pseudopotential description of the GW bandstructure of ZnO | Type | A1 Journal article | ||
Year | 2011 | Publication | Computer physics communications | Abbreviated Journal | Comput Phys Commun |
Volume ![]() |
182 | Issue | 9 | Pages | 2029-2031 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000292675100062 | Publication Date | 2011-02-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0010-4655; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.936 | Times cited | 18 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 3.936; 2011 IF: 3.268 | ||
Call Number | UA @ lucian @ c:irua:90761 | Serial | 51 | ||
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Author | Soldatov, A.V.; Lamoen, D.; Konstantinović, M.J.; van den Berghe, S.; Scheinost, A.C.; Verwerft, M. | ||||
Title | Local structure and oxidation state of uranium in some ternary oxides: X-ray absorption analysis | Type | A1 Journal article | ||
Year | 2007 | Publication | Journal Of Solid State Chemistry | Abbreviated Journal | J Solid State Chem |
Volume ![]() |
180 | Issue | 1 | Pages | 54-61 |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000243951900008 | Publication Date | 2006-09-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0022-4596; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.299 | Times cited | 60 | Open Access | |
Notes | Approved | Most recent IF: 2.299; 2007 IF: 2.149 | |||
Call Number | UA @ lucian @ c:irua:61579 | Serial | 1831 | ||
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Author | Nikolaev, A.V.; Lamoen, D.; Partoens, B. | ||||
Title | Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume ![]() |
145 | Issue | 145 | Pages | 014101 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000379584700003 | Publication Date | 2016-07-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 11 | Open Access | |
Notes | A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. | Approved | Most recent IF: 2.965 | ||
Call Number | c:irua:134290 | Serial | 4099 | ||
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Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
Title | First-principles study of CO and OH adsorption on in-doped ZnO surfaces | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
Volume ![]() |
132 | Issue | Pages | 172-181 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0022-3697 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.059 | Times cited | 7 | Open Access | Not_Open_Access: Available from 26.04.2021 |
Notes | FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; | Approved | Most recent IF: 2.059 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
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Author | Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. | ||||
Title | Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 | Type | A1 Journal article | ||
Year | 2004 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume ![]() |
121 | Issue | Pages | 321 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000222112100035 | Publication Date | 2004-06-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 7 | Open Access | |
Notes | Approved | Most recent IF: 2.965; 2004 IF: 3.105 | |||
Call Number | UA @ lucian @ c:irua:47380 | Serial | 3830 | ||
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Author | Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. | ||||
Title | Calculation of Debye-Waller temperature factors for GaAs | Type | A1 Journal article | ||
Year | 2008 | Publication | Springer proceedings in physics | Abbreviated Journal | |
Volume ![]() |
120 | Issue | Pages | 195-198 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Berlin | Editor | ||
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0930-8989 | ISBN | Additional Links | UA library record; WoS full record; | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:73966 | Serial | 266 | ||
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Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
Title | Effect of temperature on the 002 electron structure factor and its consequence for the quantification of ternary and quaternary III-V crystals | Type | A1 Journal article | ||
Year | 2008 | Publication | Springer proceedings in physics | Abbreviated Journal | |
Volume ![]() |
120 | Issue | Pages | 189-194 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Berlin | Editor | ||
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0930-8989 | ISBN | Additional Links | UA library record; WoS full record; | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:73965 | Serial | 839 | ||
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Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume ![]() |
120 | Issue | 120 | Pages | 085707 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of Cu-based chalcogenides Cu2-II-IV-VI4 is studied. They are then screened with the aim of identifying potential absorber materials for photovoltaic applications. The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] is used as a metric for the screening. After constructing the currentvoltage curve, the SLME is calculated from the maximum power output. The role of the nature of the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum theoretical power conversion efficiency is studied. Our results show that Cu2II-GeSe4 with II¼ Cd and Hg, and Cu2-II-SnS4 with II ¼ Cd, Hg, and Zn have a higher theoretical efficiency compared with the materials currently used as absorber layer. |
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Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000383913400074 | Publication Date | 2016-08-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 29 | Open Access | |
Notes | We acknowledge the financial support from the FWO-Vlaanderen through project G.0150.13N and a GOA fund from the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), bothfunded by the FWO-Vlaanderen and the Flemish Government–department EWI. | Approved | Most recent IF: 2.068 | ||
Call Number | c:irua:135089 | Serial | 4113 | ||
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Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | Ab initio study of shallow acceptors in bixbyite V2O3 | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume ![]() |
117 | Issue | 117 | Pages | 015703 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000347958600067 | Publication Date | 2015-01-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979;1089-7550; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 3 | Open Access | |
Notes | FWO G015013; Hercules | Approved | Most recent IF: 2.068; 2015 IF: 2.183 | ||
Call Number | c:irua:122728 | Serial | 35 | ||
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Author | Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume ![]() |
117 | Issue | 117 | Pages | 015104 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000347958600055 | Publication Date | 2015-01-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979;1089-7550; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 6 | Open Access | |
Notes | FWO G015013; Hercules | Approved | Most recent IF: 2.068; 2015 IF: 2.183 | ||
Call Number | c:irua:122064 | Serial | 1215 | ||
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Author | Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D. | ||||
Title | Graphane- and fluorographene-based quantum dots | Type | A1 Journal article | ||
Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume ![]() |
117 | Issue | 31 | Pages | 16242-16247 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000323082300046 | Publication Date | 2013-07-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 14 | Open Access | |
Notes | FWO; GOW; Hercules | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | ||
Call Number | UA @ lucian @ c:irua:109457 | Serial | 1367 | ||
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Author | Leys, F.E.; March, N.H.; Lamoen, D. | ||||
Title | Thermodynamic consistency and integral equations for the liquid structure | Type | A1 Journal article | ||
Year | 2002 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume ![]() |
117 | Issue | Pages | 10726 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000179495000031 | Publication Date | 2002-12-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; | |
Impact Factor | 2.965 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 2.965; 2002 IF: 2.998 | |||
Call Number | UA @ lucian @ c:irua:41406 | Serial | 3634 | ||
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Author | da Pieve, F.; Hogan, C.; Lamoen, D.; Verbeeck, J.; Vanmeert, F.; Radepont, M.; Cotte, M.; Janssens, K.; Gonze, X.; Van Tendeloo, G. | ||||
Title | Casting light on the darkening of colors in historical paintings | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review letters | Abbreviated Journal | Phys Rev Lett |
Volume ![]() |
111 | Issue | 20 | Pages | 208302-208305 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | The degradation of colors in historical paintings affects our cultural heritage in both museums and archeological sites. Despite intensive experimental studies, the origin of darkening of one of the most ancient pigments known to humankind, vermilion (α-HgS), remains unexplained. Here, by combining many-body theoretical spectroscopy and high-resolution microscopic x-ray diffraction, we clarify the composition of the damaged paint work and demonstrate possible physicochemical processes, induced by illumination and exposure to humidity and air, that cause photoactivation of the original pigment and the degradation of the secondary minerals. The results suggest a new path for the darkening process which was never considered by previous studies and prompt a critical examination of their findings. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000327244500003 | Publication Date | 2013-11-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0031-9007;1079-7114; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.462 | Times cited | 30 | Open Access | |
Notes | Vortex; ERC FP7; COUNTATOMS; ECASJO_; | Approved | Most recent IF: 8.462; 2013 IF: 7.728 | ||
Call Number | UA @ lucian @ c:irua:111396UA @ admin @ c:irua:111396 | Serial | 287 | ||
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Author | Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | Hydrogen impurities and native defects in CdO | Type | A1 Journal article | ||
Year | 2011 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume ![]() |
110 | Issue | 6 | Pages | 063521,1-063521,7 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We have used first-principles calculations based on density functional theory to study point defects in CdO within the local density approximation and beyond (LDA+U). Hydrogen interstitials and oxygen vacancies are found to act as shallow donors and can be interpreted as the cause of conductivity in CdO. Hydrogen can also occupy an oxygen vacancy in its substitutional form and also acts as a shallow donor. Similar to what was found for ZnO and MgO, hydrogen creates a multicenter bond with its six oxygen neighbors in CdO. The charge neutrality level for native defects and hydrogen impurities has been calculated. It is shown that in the case of native defects, it is not uniquely defined. Indeed, this level depends highly on the chemical potentials of the species and one can obtain different values for different end states in the experiment. Therefore, a comparison with experiment can only be made if the chemical potentials of the species in the experiment are well defined. However, for the hydrogen interstitial defect, since this level is independent of the chemical potential of hydrogen, one can obtain a unique value for the charge neutrality level. We find that the Fermi level stabilizes at 0.43 eV above the conduction band minimum in the case of the hydrogen interstitial defect, which is in good agreement with the experimentally reported value of 0.4 eV. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000295619300041 | Publication Date | 2011-09-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 13 | Open Access | |
Notes | ; The authors gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project, the FWO-Vlaanderen through Project G.0191.08 and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ; | Approved | Most recent IF: 2.068; 2011 IF: 2.168 | ||
Call Number | UA @ lucian @ c:irua:93613 | Serial | 1533 | ||
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Author | da Pieve, F.; Di Matteo, S.; Rangel, T.; Giantomassi, M.; Lamoen, D.; Rignanese, G.-M.; Gonze, X. | ||||
Title | Origin of magnetism and quasiparticles properties in Cr-doped TiO2 | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review letters | Abbreviated Journal | Phys Rev Lett |
Volume ![]() |
110 | Issue | 13 | Pages | 136402-136405 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Combining the local spin density approximation (LSDA)+U and an analysis of superexchange interactions beyond density functional theory, we describe the magnetic ground state of Cr-doped TiO2, an intensively studied and debated dilute magnetic oxide. In parallel, we correct our LSDA+U (+ superexchange) ground state through GW corrections (GW@LSDA+U) that reproduce the position of the impurity states and the band gaps in satisfying agreement with experiments. Because of the different topological coordinations of Cr-Cr bonds in the ground states of rutile and anatase, superexchange interactions induce either ferromagnetic or antiferromagnetic couplings of Cr ions. In Cr-doped anatase, this interaction leads to a new mechanism which stabilizes a (nonrobust) ferromagnetic ground state, in keeping with experimental evidence, without the need to invoke F-center exchange. The interplay between structural defects and vacancies in contributing to the superexchange is also unveiled. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000316683500014 | Publication Date | 2013-03-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0031-9007;1079-7114; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.462 | Times cited | 15 | Open Access | |
Notes | Goa; Iwt | Approved | Most recent IF: 8.462; 2013 IF: 7.728 | ||
Call Number | UA @ lucian @ c:irua:107281 | Serial | 2524 | ||
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Author | Müller, K.; Schowalter, M.; Jansen, J.; Tsuda, K.; Titantah, J.; Lamoen, D.; Rosenauer, A. | ||||
Title | Refinement of the 200 structure factor for GaAs using parallel and convergent beam electron nanodiffraction data | Type | A1 Journal article | ||
Year | 2009 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
Volume ![]() |
109 | Issue | 7 | Pages | 802-814 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We present a new method to measure structure factors from electron spot diffraction patterns recorded under almost parallel illumination in transmission electron microscopes. Bloch wave refinement routines have been developed to refine the crystal thickness, its orientation and structure factors by comparison of experimentally recorded and calculated intensities. Our method requires a modicum of computational effort, making it suitable for contemporary personal computers. Frozen lattice and Bloch wave simulations of GaAs diffraction patterns are used to derive optimised experimental conditions. Systematic errors are estimated from the application of the method to simulated diffraction patterns and rules for the recognition of physically reasonable initial refinement conditions are derived. The method is applied to the measurement of the 200 structure factor for GaAs. We found that the influence of inelastically scattered electrons is negligible. Additionally, we measured the 200 structure factor from zero loss filtered two-dimensional convergent beam electron diffraction patterns. The precision of both methods is found to be comparable and the results agree well with each other. A deviation of more than 20% from isolated atom scattering data is observed, whereas close agreement is found with structure factors obtained from density functional theory [A. Rosenauer, M. Schowalter, F. Glas, D. Lamoen, Phys. Rev. B 72 (2005), 085326-1], which account for the redistribution of electrons due to chemical bonding via modified atomic scattering amplitudes. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000266787900005 | Publication Date | 2009-03-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0304-3991; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.843 | Times cited | 8 | Open Access | |
Notes | Fwo; G.0425.05; Esteem; Ant 200611271505 | Approved | Most recent IF: 2.843; 2009 IF: 2.067 | ||
Call Number | UA @ lucian @ c:irua:77361 | Serial | 2856 | ||
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Author | Lamoen, D.; Persson, B.N.J. | ||||
Title | Adsorption of potassium and oxygen on graphite: a theoretical study | Type | A1 Journal article | ||
Year | 1998 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume ![]() |
108 | Issue | Pages | 3332-3341 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000074379600032 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 91 | Open Access | |
Notes | Approved | Most recent IF: 2.965; 1998 IF: 3.147 | |||
Call Number | UA @ lucian @ c:irua:19420 | Serial | 64 | ||
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